optimize

Objective functions for training against ESP and electric field data

Classes

ElectricFieldObjective

A utility class which contains helper functions for computing the contributions to a least squares objective function which captures the deviation of the electric field computed using molecular partial charges and the electric field computed by a QM calculation.

ElectricFieldObjectiveTerm

A class that stores precalculated values used to compute the difference between a reference set of electric field vectors and a set computed using a set of fixed partial charges.

ESPObjective

A utility class which contains helper functions for computing the contributions to a least squares objective function which captures the deviation of the ESP computed using molecular partial charges and the ESP computed by a QM calculation.

ESPObjectiveTerm

A class that stores precalculated values used to compute the difference between a reference set of electrostatic potentials and a set computed using a set of fixed partial charges.